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Locking the 150-cavity open : in silico design and verification of influenza neuraminidase inhibitors

หน่วยงาน Nanyang Technological University, Singapore

รายละเอียด

ชื่อเรื่อง : Locking the 150-cavity open : in silico design and verification of influenza neuraminidase inhibitors
นักวิจัย : Han, Nanyu , Mu, Yuguang
คำค้น : DRNTU::Science::Biological sciences::Microbiology
หน่วยงาน : Nanyang Technological University, Singapore
ผู้ร่วมงาน : -
ปีพิมพ์ : 2556
อ้างอิง : Han, N., & Mu, Y. (2013). Locking the 150-Cavity Open: In Silico Design and Verification of Influenza Neuraminidase Inhibitors. PLoS ONE, 8(8). , 1932-6203 , http://hdl.handle.net/10220/16533 , http://dx.doi.org/10.1371/journal.pone.0073344
ที่มา : -
ความเชี่ยวชาญ : -
ความสัมพันธ์ : PLoS ONE
ขอบเขตของเนื้อหา : -
บทคัดย่อ/คำอธิบาย :

Neuraminidase (NA) of influenza is a key target for virus infection control and the recently discovered open 150-cavity in group-1 NA provides new opportunity for novel inhibitors design. In this study, we used a combination of theoretical methods including fragment docking, molecular linking and molecular dynamics simulations to design ligands that specifically target at the 150-cavity. Through in silico screening of a fragment compound library on the open 150-cavity of NA, a few best scored fragment compounds were selected to link with Zanamivir, one NA-targeting drug. The resultant new ligands may bind both the active site and the 150-cavity of NA simultaneously. Extensive molecular dynamics simulations in explicit solvent were applied to validate the binding between NA and the designed ligands. Moreover, two control systems, a positive control using Zanamivir and a negative control using a low-affinity ligand 3-(p-tolyl) allyl-Neu5Ac2en (ETT, abbreviation reported in the PDB) found in a recent experimental work, were employed to calibrate the simulation method. During the simulations, ETT was observed to detach from NA, on the contrary, both Zanamivir and our designed ligand bind NA firmly. Our study provides a prospective way to design novel inhibitors for controlling the spread of influenza virus.

บรรณานุกรม :
Han, Nanyu , Mu, Yuguang . (2556). Locking the 150-cavity open : in silico design and verification of influenza neuraminidase inhibitors.
    กรุงเทพมหานคร : Nanyang Technological University, Singapore.
Han, Nanyu , Mu, Yuguang . 2556. "Locking the 150-cavity open : in silico design and verification of influenza neuraminidase inhibitors".
    กรุงเทพมหานคร : Nanyang Technological University, Singapore.
Han, Nanyu , Mu, Yuguang . "Locking the 150-cavity open : in silico design and verification of influenza neuraminidase inhibitors."
    กรุงเทพมหานคร : Nanyang Technological University, Singapore, 2556. Print.
Han, Nanyu , Mu, Yuguang . Locking the 150-cavity open : in silico design and verification of influenza neuraminidase inhibitors. กรุงเทพมหานคร : Nanyang Technological University, Singapore; 2556.